3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O6 — CID 127021680

About 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)

3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021680) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021680
• Molecular Formula: C22H26F6N4O6
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.18
• IUPAC Name: 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCO[C@H]1CCN(c2ccc(C)nn2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O2.2C2HF3O2/c1-14-5-6-18(21-20-14)22-9-7-17(24-11-10-23-2)16(22)12-15-4-3-8-19-13-15;2*3-2(4,5)1(6)7/h3-6,8,13,16-17H,7,9-12H2,1-2H3;2*(H,6,7)/t16-,17-;;/m0../s1
• InChIKey: NSIMVJKMLHVYLI-SZKOKKDDSA-N
• XLogP: 3.30
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid) (CID 127021680) is 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid) is COCCO[C@H]1CCN(c2ccc(C)nn2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NSIMVJKMLHVYLI-SZKOKKDDSA-N. The full InChI is InChI=1S/C18H24N4O2.2C2HF3O2/c1-14-5-6-18(21-20-14)22-9-7-17(24-11-10-23-2)16(22)12-15-4-3-8-19-13-15;2*3-2(4,5)1(6)7/h3-6,8,13,16-17H,7,9-12H2,1-2H3;2*(H,6,7)/t16-,17-;;/m0../s1.

What are the key properties of 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid)?

3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-6-methylpyridazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).